Synthesis, X-ray structure, antimicrobial activity, DFT and molecular docking studies of N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
Yazarlar (6)
Doç. Dr. Şükriye ÇAKMAK Sinop Üniversitesi, Türkiye
Doç. Dr. Zeynep KELEŞOĞLU Sinop Üniversitesi, Türkiye
Doç. Dr. Serap Uzun Samsun Üniversitesi, Türkiye
Doç. Dr. Aysel VEYİSOĞLU Sinop Üniversitesi, Türkiye
Doç. Dr. Hasan Yakan Türkiye
Prof. Dr. Cem Cüneyt ERSANLI Sinop Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Acta Cryst. C Structural Chemistry (Q3) | ||
| Dergi ISSN | 2053-2296 Dergi Bilgileri (2022) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | Türkçe | Basım Tarihi | 06-2022 |
| Cilt / Sayı / Sayfa | 78 / 7 / – | DOI | 10.1107/S2053229622006283 |
| Makale Linki | http://dx.doi.org/10.1107/s2053229622006283 | ||
| UAK Araştırma Alanları |
Yoğun Madde Fiziği
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| Özet |
| In the present study, N-(thiophen-2-ylmethyl)thiophene-2-carboxamide, C10H9NOS2, (I), was obtained by the reaction of thiophene-2-carbonyl chloride and thiophen-2-ylmethanamine. Characterization of (I) was carried out using X-ray diffraction, spectroscopic techniques and elemental analyses. The DFT/B3LYP/6-311++G(d,p) theoretical level was successfully applied to calculate the optimized geometry and the local and global chemical activity parameters. The results obtained show good agreement between the experimental and theoretical geometrical parameters. The local and global chemical activity parameters were examined to determine the electrophilic and nucleophilic sites in (I). The natural bond orbital (NBO) analysis of (I) gives an efficient methodology for investigating the inter- and intramolecular bonding, as well as giving a convenient basis for investigating charge transfer or conjugative … |
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BM Sürdürülebilir Kalkınma Amaçları
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| Google Scholar | 3 |